1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde

C14H15NO2 — CID 57327952

IUPAC1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde
SMILESC=C1CN(C(=O)c2ccccc2)CC1(C)C=O
InChIInChI=1S/C14H15NO2/c1-11-8-15(9-14(11,2)10-16)13(17)12-6-4-3-5-7-12/h3-7,10H,1,8-9H2,2H3
InChIKeyIAZBFRZWYATFDB-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.90
Rot. Bonds2

About 1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde

1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde (PubChem CID 57327952) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde
PubChem CID57327952
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde
SMILESC=C1CN(C(=O)c2ccccc2)CC1(C)C=O
InChIInChI=1S/C14H15NO2/c1-11-8-15(9-14(11,2)10-16)13(17)12-6-4-3-5-7-12/h3-7,10H,1,8-9H2,2H3
InChIKeyIAZBFRZWYATFDB-UHFFFAOYSA-N
XLogP1.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
phenyl-[(1R,5R)-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 98177898
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-phenylmethanone
CID 114781210
[6-(aminomethyl)-2,2-dimethylmorpholin-4-yl]-phenylmethanone
CID 114781933
(3-methylidene-4-prop-2-enylpyrrolidin-1-yl)-phenylmethanone
CID 11128038
phenyl-[(1S,5R)-1,5,7-trimethyl-3-aza-7-azoniabicyclo[3.3.1]nonan-3-yl]methanone
CID 7648541
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115269824
methyl formate;phenyl(pyrrolidin-1-yl)methanone
CID 145150279
[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]-phenylmethanone
CID 89369712
(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone
CID 151500520
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
2-oxa-6-azaspiro[3.3]heptan-6-yl(phenyl)methanone
CID 170975673

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde?
The IUPAC name of 1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde (CID 57327952) is 1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde is C=C1CN(C(=O)c2ccccc2)CC1(C)C=O.
What is the InChIKey of 1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde?
The InChIKey is IAZBFRZWYATFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-11-8-15(9-14(11,2)10-16)13(17)12-6-4-3-5-7-12/h3-7,10H,1,8-9H2,2H3.
What are the key properties of 1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde?
1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde has a molecular weight of 229.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3-methyl-4-methylidenepyrrolidine-3-carbaldehyde is sourced from PubChem (CID 57327952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).